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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:01 UTC
Update Date2022-03-07 02:52:34 UTC
HMDB IDHMDB0030474
Secondary Accession Numbers
  • HMDB30474
Metabolite Identification
Common NameAflatoxin G
DescriptionAflatoxin G belongs to the class of organic compounds known as difurocoumarolactones. These are polycyclic aromatic compounds containing a delta-valerolactone ring fused to the coumarin moiety of the difurocoumarin skeleton. Aflatoxin G is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Aflatoxin G.
Structure
Data?1563861990
Synonyms
ValueSource
Aflatoxin g1HMDB
Chemical FormulaC17H12O7
Average Molecular Weight328.273
Monoisotopic Molecular Weight328.058302738
IUPAC Name11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),4,10,13(18)-pentaene-17,19-dione
Traditional Nameaflatoxin G1
CAS Registry Number1165-39-5
SMILES
COC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2
InChI Identifier
InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3
InChI KeyXWIYFDMXXLINPU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as difurocoumarolactones. These are polycyclic aromatic compounds containing a delta-valerolactone ring fused to the coumarin moiety of the difurocoumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentDifurocoumarolactones
Alternative Parents
Substituents
  • Difurocoumarolactone
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Dihydrofuran
  • Carboxylic acid ester
  • Lactone
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point257 - 259 °CNot Available
Boiling Point612.08 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3152 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.679 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP1.81ALOGPS
logP1.37ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity79.85 m³·mol⁻¹ChemAxon
Polarizability30.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+174.42231661259
DarkChem[M-H]-172.92831661259
DeepCCS[M+H]+177.09130932474
DeepCCS[M-H]-174.73330932474
DeepCCS[M-2H]-208.61830932474
DeepCCS[M+Na]+184.30730932474
AllCCS[M+H]+173.132859911
AllCCS[M+H-H2O]+169.732859911
AllCCS[M+NH4]+176.332859911
AllCCS[M+Na]+177.232859911
AllCCS[M-H]-177.732859911
AllCCS[M+Na-2H]-176.832859911
AllCCS[M+HCOO]-175.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aflatoxin GCOC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O24211.1Standard polar33892256
Aflatoxin GCOC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O22919.8Standard non polar33892256
Aflatoxin GCOC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O23140.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aflatoxin G GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k9t-0092000000-45233c85fe62eaaf6cee2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aflatoxin G GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aflatoxin G GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aflatoxin G GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-6498000000-80bdac74647bd509c1272014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Aflatoxin G 50V, Positive-QTOFsplash10-0w29-0490000000-a0174a40ae691212b5952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aflatoxin G 50V, Positive-QTOFsplash10-0w29-0490000000-724636f0bdb5e40289ef2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aflatoxin G 40V, Positive-QTOFsplash10-0296-0190000000-d652d3eda26aea5c4db92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aflatoxin G 30V, Positive-QTOFsplash10-004l-0079000000-4c26ad39c3c9568c1a272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aflatoxin G 20V, Positive-QTOFsplash10-004i-0009000000-9ca9e6239730117960e42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aflatoxin G 10V, Positive-QTOFsplash10-004i-0009000000-2900a4dcf92c23eb4c942021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 10V, Positive-QTOFsplash10-004i-0019000000-91967a9878cae2afb4c42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 20V, Positive-QTOFsplash10-004j-0069000000-215e0f70cbf3af85debb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 40V, Positive-QTOFsplash10-11c0-1190000000-088d45e69d0286ddd1dd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 10V, Negative-QTOFsplash10-004i-0029000000-74562926f4e646a773082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 20V, Negative-QTOFsplash10-004i-0069000000-260993d208e6d650e3d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 40V, Negative-QTOFsplash10-014i-1090000000-498b7a89dc41e4ad0be82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 10V, Negative-QTOFsplash10-004i-0009000000-3eb691afb29ed57b3f5f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 20V, Negative-QTOFsplash10-004i-0049000000-11041258be8c7d70a6a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 40V, Negative-QTOFsplash10-03dj-2592000000-66944b43bc77082e97ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 10V, Positive-QTOFsplash10-004i-0009000000-a6e8d4715f87e5602d4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 20V, Positive-QTOFsplash10-004i-0009000000-7a86b40b5a4bdc2f58b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aflatoxin G 40V, Positive-QTOFsplash10-0fes-0091000000-4aa73cf30837de1d7ef42021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007646
KNApSAcK IDC00023618
Chemspider ID13775
KEGG Compound IDC16755
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14421
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1216381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .